(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one

C17H14BrNO2 — CID 102433362

IUPAC(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@H](Nc2ccc(Br)cc2)c2ccccc2)O1
InChIInChI=1S/C17H14BrNO2/c18-13-6-8-14(9-7-13)19-17(12-4-2-1-3-5-12)15-10-11-16(20)21-15/h1-11,15,17,19H/t15-,17+/m0/s1
InChIKeyOOBSKQVLZBZAKR-DOTOQJQBSA-N
MW344.21 g/mol
LogP4.08
Rot. Bonds4

About (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one

(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one (PubChem CID 102433362) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one
PubChem CID102433362
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one
SMILESO=C1C=C[C@@H]([C@H](Nc2ccc(Br)cc2)c2ccccc2)O1
InChIInChI=1S/C17H14BrNO2/c18-13-6-8-14(9-7-13)19-17(12-4-2-1-3-5-12)15-10-11-16(20)21-15/h1-11,15,17,19H/t15-,17+/m0/s1
InChIKeyOOBSKQVLZBZAKR-DOTOQJQBSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Bromoanilino)-6-phenylpyran-2-one
CID 54586002
3-(4-bromoanilino)-4-(3-bromophenyl)-2H-furan-5-one
CID 56642654
3-anilino-4-(4-bromophenyl)-2H-furan-5-one
CID 56642276
3-(4-bromoanilino)-4-(4-bromophenyl)-2H-furan-5-one
CID 56642404
4-(4-bromophenyl)-3-(4-methylanilino)-2H-furan-5-one
CID 56642522
benzyl (2R)-2-(4-bromoanilino)-3,3,3-trifluoropropanoate
CID 164675539
(2S)-2-[(R)-anilino(phenyl)methyl]-2H-furan-5-one
CID 102210152
ethyl 2-[(S)-(4-bromoanilino)-phenylmethyl]prop-2-enoate
CID 118099544
(2S)-2-[(R)-(3-fluoroanilino)-phenylmethyl]-2H-furan-5-one
CID 44603553
(2S)-2-[(R)-phenyl-[3-(trifluoromethyl)anilino]methyl]-2H-furan-5-one
CID 101484462
1-Phenylprop-2-ynyl 2-(4-bromo-2-fluoroanilino)-3-methylbutanoate
CID 53861309
benzyl (E)-3-[4-(4-bromo-2-fluorophenyl)morpholin-2-yl]prop-2-enoate
CID 174339850

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one (CID 102433362) is (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one is O=C1C=C[C@@H]([C@H](Nc2ccc(Br)cc2)c2ccccc2)O1.
What is the InChIKey of (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one?
The InChIKey is OOBSKQVLZBZAKR-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-13-6-8-14(9-7-13)19-17(12-4-2-1-3-5-12)15-10-11-16(20)21-15/h1-11,15,17,19H/t15-,17+/m0/s1.
What are the key properties of (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one?
(2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one has a molecular weight of 344.21 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(R)-(4-bromoanilino)-phenylmethyl]-2H-furan-5-one is sourced from PubChem (CID 102433362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).